N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

C21H26N6O2S — CID 125169936

About N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (PubChem CID 125169936) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
• PubChem CID: 125169936
• Molecular Formula: C21H26N6O2S
• Molecular Weight: 426.55 g/mol
• Exact Mass: 426.18
• IUPAC Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
• SMILES: CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1COC
• InChI: InChI=1S/C21H26N6O2S/c1-3-26-10-4-6-15(26)12-23-20(28)16-13-24-27(18(16)14-29-2)21-22-9-8-17(25-21)19-7-5-11-30-19/h5,7-9,11,13,15H,3-4,6,10,12,14H2,1-2H3,(H,23,28)/t15-/m1/s1
• InChIKey: ZRNGVOOQQAICKJ-OAHLLOKOSA-N
• XLogP: 2.75
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.55
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?

The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide (CID 125169936) is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is CCN1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1COC.

What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?

The InChIKey is ZRNGVOOQQAICKJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-3-26-10-4-6-15(26)12-23-20(28)16-13-24-27(18(16)14-29-2)21-22-9-8-17(25-21)19-7-5-11-30-19/h5,7-9,11,13,15H,3-4,6,10,12,14H2,1-2H3,(H,23,28)/t15-/m1/s1.

What are the key properties of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide?

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-(methoxymethyl)-1-(4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 125169936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).